2,4-Heptadiene

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  • Identifiers

    CAS number
    628-72-8

    Molecular formula
    C7H12

    SMILES
    CC/C=C/C=C/C

    Safety labels

  • Odor profile

    Fragrance
    Green 76.72%
    Gassy 48.33%
    Vegetable 40.02%
    Fresh 38.66%
    Fruity 36.54%
    Sweet 34.69%
    Herbal 33.74%
    Tropical 33.15%
    Leafy 32.61%
    Citrus 31.63%

     

    Flavor
    Citrus 36.89%
    Green 32.86%
    Sweet 25.5%
    Oriental 21.68%
    Pumpkin 21.43%
    Biscuit 20.61%
    Herbal 20.49%
    Tar 19.66%
    Cucumber 19.4%
    Low 19.3%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    9.04 (weak base)

    Molecular weight
    96.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    104°C

    Flash point

    • 2.94 ˚C est.

  • Synonyms

    • 2,4-Heptadiene
    • 628-72-8
    • (2E,4E)-hepta-2,4-diene
    • RefChem:1059809
    • 2,4-Heptadiene, (E,E)-
    • (E),(E)-CH3CH2CH=CHCH=CHCH3
    • 31357-24-1
    • NSC157586
    • (E,E)-2,4-Heptadiene
    • trans-2,trans-4-Heptadiene
    • SCHEMBL217322
    • SCHEMBL236127
    • SCHEMBL1541957
    • SCHEMBL2339469
    • SCHEMBL3460477
    • SCHEMBL3462181
    • SCHEMBL6634753
    • SCHEMBL6637088
    • (2E,4E)-2,4-Heptadiene #
    • XTJLXXCARCJVPJ-TWTPFVCWSA-N
    • XTJLXXCARCJVPJ-UHFFFAOYSA-N
    • AKOS006272931
    • NSC-157586
    • 628-72-8

  • Applications

    2,4-Heptadiene is primarily used as a building block in organic synthesis; it may serve as a monomer or reactive diluent in polymer and plastics formulations, enabling polyene growth and crosslinking; in fragrance and cosmetics chemistry it can be evaluated as a fragrance raw material or intermediate; in coatings and inks it can function as a reactive diluent or monomer to adjust formulation properties; it may also be used as a chemical building block for adhesives and related industrial formulations, or as a specialty solvent/reaction medium in selected syntheses, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 971.96
    methanol 397.25
    isopropanol 941.69
    water 0.04
    ethyl acetate 1054.94
    n-propanol 910.25
    acetone 1102.63
    n-butanol 1232.98
    acetonitrile 705.97
    DMF 671.59
    toluene 895.12
    isobutanol 751.87
    1,4-dioxane 1700.39
    methyl acetate 698.38
    THF 3039.83
    2-butanone 1071.16
    n-pentanol 773.38
    sec-butanol 1050.87
    n-hexane 1676.47
    ethylene glycol 63.42
    NMP 647.27
    cyclohexane 2132.12
    DMSO 1076.17
    n-butyl acetate 2625.05
    n-octanol 736.46
    chloroform 2335.97
    n-propyl acetate 729.69
    acetic acid 414.21
    dichloromethane 2184.43
    cyclohexanone 1511.73
    propylene glycol 143.82
    isopropyl acetate 601.28
    DMAc 436.72
    2-ethoxyethanol 447.02
    isopentanol 990.5
    n-heptane 3236.12
    ethyl formate 459.21
    1,2-dichloroethane 1439.12
    n-hexanol 2346.8
    2-methoxyethanol 652.86
    isobutyl acetate 445.76
    tetrachloromethane 684.03
    n-pentyl acetate 722.92
    transcutol 1556.3
    n-heptanol 706.05
    ethylbenzene 479.1
    MIBK 584.85
    2-propoxyethanol 1331.85
    tert-butanol 1251.42
    MTBE 1358.53
    2-butoxyethanol 585.96
    propionic acid 429.81
    o-xylene 396.9
    formic acid 36.06
    diethyl ether 2018.76
    m-xylene 505.45
    p-xylene 490.34
    chlorobenzene 793.47
    dimethyl carbonate 136.73
    n-octane 593.91
    formamide 61.77
    cyclopentanone 1397.53
    2-pentanone 1134.02
    anisole 510.02
    cyclopentyl methyl ether 1612.48
    gamma-butyrolactone 1030.08
    1-methoxy-2-propanol 677.61
    pyridine 1375.98
    3-pentanone 708.28
    furfural 661.64
    n-dodecane 262.76
    diethylene glycol 392.05
    diisopropyl ether 594.75
    tert-amyl alcohol 1035.21
    acetylacetone 615.14
    n-hexadecane 292.86
    acetophenone 356.28
    methyl propionate 589.99
    isopentyl acetate 1652.45
    trichloroethylene 1746.05
    n-nonanol 601.78
    cyclohexanol 1152.24
    benzyl alcohol 312.17
    2-ethylhexanol 1920.62
    isooctanol 522.24
    dipropyl ether 3193.62
    1,2-dichlorobenzene 551.47
    ethyl lactate 187.06
    propylene carbonate 650.0
    n-methylformamide 250.1
    2-pentanol 1039.71
    n-pentane 1387.28
    1-propoxy-2-propanol 1445.16
    1-methoxy-2-propyl acetate 886.97
    2-(2-methoxypropoxy) propanol 434.25
    mesitylene 319.74
    ε-caprolactone 1069.35
    p-cymene 614.83
    epichlorohydrin 1384.7
    1,1,1-trichloroethane 1598.29
    2-aminoethanol 170.43
    morpholine-4-carbaldehyde 637.11
    sulfolane 1088.5
    2,2,4-trimethylpentane 323.45
    2-methyltetrahydrofuran 2734.18
    n-hexyl acetate 950.11
    isooctane 318.07
    2-(2-butoxyethoxy)ethanol 620.88
    sec-butyl acetate 441.89
    tert-butyl acetate 595.89
    decalin 443.6
    glycerin 133.44
    diglyme 1156.8
    acrylic acid 233.59
    isopropyl myristate 425.95
    n-butyric acid 957.6
    acetyl acetate 399.48
    di(2-ethylhexyl) phthalate 251.5
    ethyl propionate 562.71
    nitromethane 487.28
    1,2-diethoxyethane 1605.19
    benzonitrile 563.71
    trioctyl phosphate 233.59
    1-bromopropane 2480.5
    gamma-valerolactone 1046.95
    n-decanol 448.25
    triethyl phosphate 329.34
    4-methyl-2-pentanol 490.43
    propionitrile 814.02
    vinylene carbonate 448.96
    1,1,2-trichlorotrifluoroethane 546.13
    DMS 318.05
    cumene 281.64
    2-octanol 514.26
    2-hexanone 904.04
    octyl acetate 500.21
    limonene 1267.14
    1,2-dimethoxyethane 1210.29
    ethyl orthosilicate 376.49
    tributyl phosphate 298.39
    diacetone alcohol 511.99
    N,N-dimethylaniline 338.9
    acrylonitrile 580.97
    aniline 597.65
    1,3-propanediol 338.36
    bromobenzene 1044.18
    dibromomethane 2352.03
    1,1,2,2-tetrachloroethane 1454.2
    2-methyl-cyclohexyl acetate 721.61
    tetrabutyl urea 402.93
    diisobutyl methanol 799.99
    2-phenylethanol 626.47
    styrene 603.54
    dioctyl adipate 462.84
    dimethyl sulfate 184.45
    ethyl butyrate 1442.75
    methyl lactate 162.26
    butyl lactate 356.18
    diethyl carbonate 642.09
    propanediol butyl ether 368.77
    triethyl orthoformate 845.98
    p-tert-butyltoluene 556.8
    methyl 4-tert-butylbenzoate 362.33
    morpholine 1882.17
    tert-butylamine 1213.25
    n-dodecanol 368.88
    dimethoxymethane 654.93
    ethylene carbonate 446.26
    cyrene 251.65
    2-ethoxyethyl acetate 606.92
    2-ethylhexyl acetate 1492.63
    1,2,4-trichlorobenzene 554.29
    4-methylpyridine 1255.45
    dibutyl ether 1775.51
    2,6-dimethyl-4-heptanol 799.99
    DEF 878.5
    dimethyl isosorbide 736.14
    tetrachloroethylene 931.96
    eugenol 314.89
    triacetin 413.64
    span 80 559.18
    1,4-butanediol 123.77
    1,1-dichloroethane 1639.51
    2-methyl-1-pentanol 638.93
    methyl formate 181.75
    2-methyl-1-butanol 889.31
    n-decane 492.43
    butyronitrile 1384.48
    3,7-dimethyl-1-octanol 721.15
    1-chlorooctane 875.09
    1-chlorotetradecane 331.63
    n-nonane 642.61
    undecane 338.08
    tert-butylcyclohexane 415.48
    cyclooctane 735.2
    cyclopentanol 1037.92
    tetrahydropyran 3158.36
    tert-amyl methyl ether 932.16
    2,5,8-trioxanonane 715.13
    1-hexene 2504.95
    2-isopropoxyethanol 383.54
    2,2,2-trifluoroethanol 60.79
    methyl butyrate 773.01

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction